USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 396 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 18 ASN :FLIP amide:sc= -0.303 F(o=-1,f=-0.3) USER MOD Single : A 21 ASN : amide:sc= -0.784 K(o=-0.78,f=-3.2!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.0059) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -2.29 K(o=-2.3,f=-4.7!) USER MOD Single : A 35 SER OG : rot -97:sc= 0.424 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot 99:sc= -6.26! USER MOD Single : A 55 GLN : amide:sc= -0.782 K(o=-0.78,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 201 N ASP A 13 -3.524 -3.272 -5.088 1.00 0.00 N ATOM 202 CA ASP A 13 -3.485 -2.049 -5.939 1.00 0.00 C ATOM 203 C ASP A 13 -2.042 -1.613 -6.173 1.00 0.00 C ATOM 204 O ASP A 13 -1.137 -2.016 -5.469 1.00 0.00 O ATOM 205 CB ASP A 13 -4.243 -0.989 -5.141 1.00 0.00 C ATOM 206 CG ASP A 13 -5.550 -0.649 -5.856 1.00 0.00 C ATOM 207 OD1 ASP A 13 -5.998 -1.461 -6.649 1.00 0.00 O ATOM 208 OD2 ASP A 13 -6.083 0.418 -5.598 1.00 0.00 O ATOM 0 HA ASP A 13 -3.928 -2.215 -6.921 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.451 -1.355 -4.136 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.631 -0.093 -5.034 1.00 0.00 H new ATOM 213 N ARG A 14 -1.817 -0.799 -7.163 1.00 0.00 N ATOM 214 CA ARG A 14 -0.432 -0.345 -7.449 1.00 0.00 C ATOM 215 C ARG A 14 0.211 0.231 -6.187 1.00 0.00 C ATOM 216 O ARG A 14 1.416 0.285 -6.064 1.00 0.00 O ATOM 217 CB ARG A 14 -0.584 0.740 -8.515 1.00 0.00 C ATOM 218 CG ARG A 14 0.713 0.849 -9.317 1.00 0.00 C ATOM 219 CD ARG A 14 0.635 -0.064 -10.542 1.00 0.00 C ATOM 220 NE ARG A 14 0.306 0.844 -11.675 1.00 0.00 N ATOM 221 CZ ARG A 14 1.228 1.617 -12.181 1.00 0.00 C ATOM 222 NH1 ARG A 14 2.124 1.122 -12.991 1.00 0.00 N ATOM 223 NH2 ARG A 14 1.258 2.886 -11.876 1.00 0.00 N ATOM 0 H ARG A 14 -2.534 -0.428 -7.787 1.00 0.00 H new ATOM 0 HA ARG A 14 0.207 -1.162 -7.784 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.415 0.500 -9.178 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.816 1.696 -8.046 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.874 1.881 -9.629 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.562 0.568 -8.694 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.580 -0.580 -10.711 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.129 -0.831 -10.415 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.640 0.862 -12.056 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.104 0.130 -13.229 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.844 1.727 -13.386 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.560 3.275 -11.241 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.979 3.489 -12.272 1.00 0.00 H new ATOM 237 N ILE A 15 -0.584 0.663 -5.250 1.00 0.00 N ATOM 238 CA ILE A 15 -0.016 1.241 -3.997 1.00 0.00 C ATOM 239 C ILE A 15 0.603 0.142 -3.133 1.00 0.00 C ATOM 240 O ILE A 15 1.547 0.372 -2.406 1.00 0.00 O ATOM 241 CB ILE A 15 -1.206 1.878 -3.281 1.00 0.00 C ATOM 242 CG1 ILE A 15 -1.976 2.768 -4.262 1.00 0.00 C ATOM 243 CG2 ILE A 15 -0.701 2.725 -2.114 1.00 0.00 C ATOM 244 CD1 ILE A 15 -0.992 3.638 -5.048 1.00 0.00 C ATOM 0 H ILE A 15 -1.603 0.642 -5.295 1.00 0.00 H new ATOM 0 HA ILE A 15 0.775 1.963 -4.200 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.866 1.096 -2.905 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.559 2.152 -4.946 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.681 3.398 -3.720 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.548 3.181 -1.602 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.152 2.093 -1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.042 3.507 -2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.542 4.270 -5.745 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.428 4.265 -4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.304 2.999 -5.602 1.00 0.00 H new ATOM 256 N ASP A 16 0.081 -1.047 -3.203 1.00 0.00 N ATOM 257 CA ASP A 16 0.642 -2.153 -2.377 1.00 0.00 C ATOM 258 C ASP A 16 1.955 -2.658 -2.977 1.00 0.00 C ATOM 259 O ASP A 16 2.995 -2.603 -2.353 1.00 0.00 O ATOM 260 CB ASP A 16 -0.421 -3.249 -2.419 1.00 0.00 C ATOM 261 CG ASP A 16 -1.566 -2.885 -1.472 1.00 0.00 C ATOM 262 OD1 ASP A 16 -1.540 -1.789 -0.938 1.00 0.00 O ATOM 263 OD2 ASP A 16 -2.450 -3.708 -1.298 1.00 0.00 O ATOM 0 H ASP A 16 -0.709 -1.303 -3.795 1.00 0.00 H new ATOM 0 HA ASP A 16 0.866 -1.834 -1.359 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.798 -3.366 -3.435 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.015 -4.205 -2.129 1.00 0.00 H new ATOM 268 N ARG A 17 1.915 -3.161 -4.179 1.00 0.00 N ATOM 269 CA ARG A 17 3.163 -3.680 -4.809 1.00 0.00 C ATOM 270 C ARG A 17 4.264 -2.626 -4.760 1.00 0.00 C ATOM 271 O ARG A 17 5.411 -2.926 -4.496 1.00 0.00 O ATOM 272 CB ARG A 17 2.783 -4.006 -6.256 1.00 0.00 C ATOM 273 CG ARG A 17 1.865 -2.915 -6.812 1.00 0.00 C ATOM 274 CD ARG A 17 2.483 -2.332 -8.084 1.00 0.00 C ATOM 275 NE ARG A 17 2.633 -3.495 -9.003 1.00 0.00 N ATOM 276 CZ ARG A 17 1.885 -3.587 -10.070 1.00 0.00 C ATOM 277 NH1 ARG A 17 0.691 -3.060 -10.078 1.00 0.00 N ATOM 278 NH2 ARG A 17 2.330 -4.210 -11.127 1.00 0.00 N ATOM 0 H ARG A 17 1.075 -3.236 -4.752 1.00 0.00 H new ATOM 0 HA ARG A 17 3.548 -4.557 -4.289 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.681 -4.084 -6.868 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.282 -4.973 -6.301 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.880 -3.329 -7.029 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.724 -2.129 -6.070 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.843 -1.565 -8.519 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.446 -1.864 -7.877 1.00 0.00 H new ATOM 0 HE ARG A 17 3.321 -4.220 -8.799 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.342 -2.576 -9.251 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.107 -3.132 -10.911 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.262 -4.625 -11.120 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.746 -4.282 -11.960 1.00 0.00 H new ATOM 292 N ASN A 18 3.928 -1.395 -4.987 1.00 0.00 N ATOM 293 CA ASN A 18 4.960 -0.326 -4.923 1.00 0.00 C ATOM 294 C ASN A 18 5.430 -0.169 -3.485 1.00 0.00 C ATOM 295 O ASN A 18 6.595 0.059 -3.222 1.00 0.00 O ATOM 296 CB ASN A 18 4.261 0.943 -5.408 1.00 0.00 C ATOM 297 CG ASN A 18 5.240 1.781 -6.232 1.00 0.00 C ATOM 298 OD1 ASN A 18 5.390 3.047 -5.954 1.00 0.00 O flip ATOM 299 ND2 ASN A 18 5.877 1.278 -7.136 1.00 0.00 N flip ATOM 0 H ASN A 18 2.985 -1.079 -5.214 1.00 0.00 H new ATOM 0 HA ASN A 18 5.836 -0.550 -5.531 1.00 0.00 H new ATOM 0 HB2 ASN A 18 3.391 0.684 -6.011 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.899 1.520 -4.557 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.760 0.288 -7.353 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.529 1.845 -7.678 1.00 0.00 H new ATOM 306 N ILE A 19 4.541 -0.329 -2.545 1.00 0.00 N ATOM 307 CA ILE A 19 4.950 -0.234 -1.124 1.00 0.00 C ATOM 308 C ILE A 19 5.945 -1.350 -0.815 1.00 0.00 C ATOM 309 O ILE A 19 6.948 -1.137 -0.164 1.00 0.00 O ATOM 310 CB ILE A 19 3.662 -0.415 -0.321 1.00 0.00 C ATOM 311 CG1 ILE A 19 2.906 0.914 -0.268 1.00 0.00 C ATOM 312 CG2 ILE A 19 4.002 -0.860 1.101 1.00 0.00 C ATOM 313 CD1 ILE A 19 1.461 0.664 0.166 1.00 0.00 C ATOM 0 H ILE A 19 3.552 -0.521 -2.703 1.00 0.00 H new ATOM 0 HA ILE A 19 5.434 0.713 -0.884 1.00 0.00 H new ATOM 0 HB ILE A 19 3.041 -1.172 -0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 19 3.394 1.594 0.430 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.925 1.394 -1.246 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.082 -0.988 1.672 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.543 -1.806 1.067 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.624 -0.104 1.580 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.923 1.611 0.203 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.976 -0.000 -0.549 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.452 0.203 1.153 1.00 0.00 H new ATOM 325 N LEU A 20 5.694 -2.537 -1.309 1.00 0.00 N ATOM 326 CA LEU A 20 6.653 -3.645 -1.071 1.00 0.00 C ATOM 327 C LEU A 20 8.032 -3.229 -1.573 1.00 0.00 C ATOM 328 O LEU A 20 9.034 -3.441 -0.920 1.00 0.00 O ATOM 329 CB LEU A 20 6.118 -4.825 -1.883 1.00 0.00 C ATOM 330 CG LEU A 20 4.844 -5.362 -1.231 1.00 0.00 C ATOM 331 CD1 LEU A 20 4.023 -6.130 -2.269 1.00 0.00 C ATOM 332 CD2 LEU A 20 5.218 -6.302 -0.083 1.00 0.00 C ATOM 0 H LEU A 20 4.872 -2.780 -1.862 1.00 0.00 H new ATOM 0 HA LEU A 20 6.748 -3.901 -0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.910 -4.511 -2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.870 -5.612 -1.938 1.00 0.00 H new ATOM 0 HG LEU A 20 4.255 -4.530 -0.845 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.115 -6.513 -1.804 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.757 -5.463 -3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.611 -6.962 -2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.311 -6.686 0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.807 -7.134 -0.471 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.804 -5.757 0.657 1.00 0.00 H new ATOM 344 N ASN A 21 8.088 -2.597 -2.720 1.00 0.00 N ATOM 345 CA ASN A 21 9.398 -2.128 -3.242 1.00 0.00 C ATOM 346 C ASN A 21 10.018 -1.166 -2.236 1.00 0.00 C ATOM 347 O ASN A 21 11.157 -1.313 -1.839 1.00 0.00 O ATOM 348 CB ASN A 21 9.071 -1.403 -4.547 1.00 0.00 C ATOM 349 CG ASN A 21 10.368 -0.918 -5.198 1.00 0.00 C ATOM 350 OD1 ASN A 21 11.411 -0.917 -4.576 1.00 0.00 O ATOM 351 ND2 ASN A 21 10.345 -0.501 -6.434 1.00 0.00 N ATOM 0 H ASN A 21 7.283 -2.389 -3.311 1.00 0.00 H new ATOM 0 HA ASN A 21 10.106 -2.941 -3.404 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.539 -2.072 -5.224 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.411 -0.558 -4.351 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.203 -0.174 -6.878 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.469 -0.502 -6.956 1.00 0.00 H new ATOM 358 N GLU A 22 9.262 -0.200 -1.794 1.00 0.00 N ATOM 359 CA GLU A 22 9.790 0.748 -0.783 1.00 0.00 C ATOM 360 C GLU A 22 10.141 -0.011 0.495 1.00 0.00 C ATOM 361 O GLU A 22 11.132 0.265 1.142 1.00 0.00 O ATOM 362 CB GLU A 22 8.648 1.732 -0.529 1.00 0.00 C ATOM 363 CG GLU A 22 8.637 2.800 -1.627 1.00 0.00 C ATOM 364 CD GLU A 22 8.827 2.137 -2.994 1.00 0.00 C ATOM 365 OE1 GLU A 22 9.957 1.807 -3.317 1.00 0.00 O ATOM 366 OE2 GLU A 22 7.842 1.973 -3.693 1.00 0.00 O ATOM 0 H GLU A 22 8.301 -0.029 -2.091 1.00 0.00 H new ATOM 0 HA GLU A 22 10.694 1.258 -1.116 1.00 0.00 H new ATOM 0 HB2 GLU A 22 7.695 1.203 -0.513 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.769 2.201 0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.695 3.348 -1.606 1.00 0.00 H new ATOM 0 HG3 GLU A 22 9.431 3.525 -1.450 1.00 0.00 H new ATOM 373 N LEU A 23 9.348 -0.988 0.848 1.00 0.00 N ATOM 374 CA LEU A 23 9.651 -1.787 2.066 1.00 0.00 C ATOM 375 C LEU A 23 10.925 -2.600 1.837 1.00 0.00 C ATOM 376 O LEU A 23 11.728 -2.783 2.729 1.00 0.00 O ATOM 377 CB LEU A 23 8.445 -2.709 2.246 1.00 0.00 C ATOM 378 CG LEU A 23 7.523 -2.142 3.327 1.00 0.00 C ATOM 379 CD1 LEU A 23 8.296 -2.009 4.640 1.00 0.00 C ATOM 380 CD2 LEU A 23 7.016 -0.764 2.893 1.00 0.00 C ATOM 0 H LEU A 23 8.505 -1.265 0.345 1.00 0.00 H new ATOM 0 HA LEU A 23 9.816 -1.167 2.947 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.903 -2.804 1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.777 -3.709 2.525 1.00 0.00 H new ATOM 0 HG LEU A 23 6.676 -2.813 3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.639 -1.605 5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.658 -2.989 4.950 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.143 -1.338 4.497 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.359 -0.359 3.663 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.863 -0.093 2.749 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.465 -0.857 1.957 1.00 0.00 H new ATOM 392 N GLN A 24 11.125 -3.069 0.634 1.00 0.00 N ATOM 393 CA GLN A 24 12.358 -3.846 0.332 1.00 0.00 C ATOM 394 C GLN A 24 13.538 -2.889 0.151 1.00 0.00 C ATOM 395 O GLN A 24 14.637 -3.146 0.601 1.00 0.00 O ATOM 396 CB GLN A 24 12.058 -4.580 -0.975 1.00 0.00 C ATOM 397 CG GLN A 24 13.352 -5.173 -1.536 1.00 0.00 C ATOM 398 CD GLN A 24 13.184 -6.683 -1.726 1.00 0.00 C ATOM 399 OE1 GLN A 24 12.372 -7.120 -2.517 1.00 0.00 O ATOM 400 NE2 GLN A 24 13.925 -7.502 -1.032 1.00 0.00 N ATOM 0 H GLN A 24 10.486 -2.946 -0.152 1.00 0.00 H new ATOM 0 HA GLN A 24 12.621 -4.539 1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.328 -5.371 -0.801 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.617 -3.893 -1.697 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.598 -4.702 -2.488 1.00 0.00 H new ATOM 0 HG3 GLN A 24 14.181 -4.972 -0.857 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.607 -7.135 -0.368 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.823 -8.510 -1.153 1.00 0.00 H new ATOM 409 N LYS A 25 13.311 -1.772 -0.494 1.00 0.00 N ATOM 410 CA LYS A 25 14.415 -0.788 -0.689 1.00 0.00 C ATOM 411 C LYS A 25 14.645 -0.009 0.602 1.00 0.00 C ATOM 412 O LYS A 25 15.747 0.410 0.900 1.00 0.00 O ATOM 413 CB LYS A 25 13.926 0.136 -1.817 1.00 0.00 C ATOM 414 CG LYS A 25 13.449 1.473 -1.236 1.00 0.00 C ATOM 415 CD LYS A 25 12.970 2.382 -2.371 1.00 0.00 C ATOM 416 CE LYS A 25 13.040 3.843 -1.920 1.00 0.00 C ATOM 417 NZ LYS A 25 13.310 4.617 -3.164 1.00 0.00 N ATOM 0 H LYS A 25 12.412 -1.501 -0.892 1.00 0.00 H new ATOM 0 HA LYS A 25 15.364 -1.260 -0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.731 0.308 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.113 -0.343 -2.363 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.640 1.305 -0.525 1.00 0.00 H new ATOM 0 HG3 LYS A 25 14.260 1.954 -0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.589 2.234 -3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.948 2.125 -2.650 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.106 4.158 -1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.830 3.991 -1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.372 5.630 -2.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.208 4.301 -3.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.538 4.462 -3.844 1.00 0.00 H new ATOM 431 N ASP A 26 13.619 0.178 1.374 1.00 0.00 N ATOM 432 CA ASP A 26 13.782 0.917 2.651 1.00 0.00 C ATOM 433 C ASP A 26 12.946 0.263 3.754 1.00 0.00 C ATOM 434 O ASP A 26 12.060 0.873 4.318 1.00 0.00 O ATOM 435 CB ASP A 26 13.272 2.330 2.363 1.00 0.00 C ATOM 436 CG ASP A 26 14.461 3.273 2.174 1.00 0.00 C ATOM 437 OD1 ASP A 26 15.572 2.857 2.459 1.00 0.00 O ATOM 438 OD2 ASP A 26 14.239 4.394 1.749 1.00 0.00 O ATOM 0 H ASP A 26 12.673 -0.149 1.177 1.00 0.00 H new ATOM 0 HA ASP A 26 14.817 0.918 2.994 1.00 0.00 H new ATOM 0 HB2 ASP A 26 12.650 2.328 1.468 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.646 2.677 3.185 1.00 0.00 H new ATOM 443 N GLY A 27 13.223 -0.972 4.066 1.00 0.00 N ATOM 444 CA GLY A 27 12.446 -1.658 5.134 1.00 0.00 C ATOM 445 C GLY A 27 12.533 -0.843 6.425 1.00 0.00 C ATOM 446 O GLY A 27 12.904 0.313 6.416 1.00 0.00 O ATOM 0 H GLY A 27 13.952 -1.535 3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 27 11.405 -1.768 4.829 1.00 0.00 H new ATOM 0 HA3 GLY A 27 12.838 -2.662 5.297 1.00 0.00 H new ATOM 450 N ARG A 28 12.200 -1.436 7.537 1.00 0.00 N ATOM 451 CA ARG A 28 12.271 -0.692 8.825 1.00 0.00 C ATOM 452 C ARG A 28 11.612 0.682 8.682 1.00 0.00 C ATOM 453 O ARG A 28 11.927 1.610 9.400 1.00 0.00 O ATOM 454 CB ARG A 28 13.765 -0.542 9.105 1.00 0.00 C ATOM 455 CG ARG A 28 14.472 -1.873 8.841 1.00 0.00 C ATOM 456 CD ARG A 28 15.269 -1.779 7.537 1.00 0.00 C ATOM 457 NE ARG A 28 16.379 -2.757 7.697 1.00 0.00 N ATOM 458 CZ ARG A 28 17.436 -2.437 8.393 1.00 0.00 C ATOM 459 NH1 ARG A 28 18.150 -1.397 8.054 1.00 0.00 N ATOM 460 NH2 ARG A 28 17.777 -3.153 9.429 1.00 0.00 N ATOM 0 H ARG A 28 11.882 -2.402 7.610 1.00 0.00 H new ATOM 0 HA ARG A 28 11.751 -1.209 9.632 1.00 0.00 H new ATOM 0 HB2 ARG A 28 14.188 0.238 8.472 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.923 -0.233 10.138 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.138 -2.114 9.670 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.741 -2.679 8.775 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.648 -2.024 6.675 1.00 0.00 H new ATOM 0 HD3 ARG A 28 15.651 -0.770 7.379 1.00 0.00 H new ATOM 0 HE ARG A 28 16.314 -3.678 7.263 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.881 -0.836 7.246 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.976 -1.146 8.597 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.218 -3.963 9.695 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.603 -2.903 9.972 1.00 0.00 H new ATOM 474 N ILE A 29 10.697 0.819 7.761 1.00 0.00 N ATOM 475 CA ILE A 29 10.017 2.133 7.575 1.00 0.00 C ATOM 476 C ILE A 29 8.570 2.051 8.057 1.00 0.00 C ATOM 477 O ILE A 29 7.878 1.081 7.815 1.00 0.00 O ATOM 478 CB ILE A 29 10.071 2.399 6.069 1.00 0.00 C ATOM 479 CG1 ILE A 29 9.279 3.669 5.749 1.00 0.00 C ATOM 480 CG2 ILE A 29 9.460 1.214 5.319 1.00 0.00 C ATOM 481 CD1 ILE A 29 9.468 4.036 4.276 1.00 0.00 C ATOM 0 H ILE A 29 10.391 0.079 7.130 1.00 0.00 H new ATOM 0 HA ILE A 29 10.495 2.930 8.145 1.00 0.00 H new ATOM 0 HB ILE A 29 11.108 2.528 5.759 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.221 3.513 5.962 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.615 4.489 6.384 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.498 1.403 4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.023 0.309 5.548 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.423 1.084 5.628 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.903 4.941 4.051 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.526 4.210 4.077 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.110 3.219 3.649 1.00 0.00 H new ATOM 493 N SER A 30 8.110 3.057 8.748 1.00 0.00 N ATOM 494 CA SER A 30 6.710 3.033 9.255 1.00 0.00 C ATOM 495 C SER A 30 5.721 3.222 8.101 1.00 0.00 C ATOM 496 O SER A 30 5.885 2.662 7.035 1.00 0.00 O ATOM 497 CB SER A 30 6.625 4.208 10.229 1.00 0.00 C ATOM 498 OG SER A 30 7.652 4.088 11.205 1.00 0.00 O ATOM 0 H SER A 30 8.643 3.894 8.983 1.00 0.00 H new ATOM 0 HA SER A 30 6.461 2.085 9.732 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.729 5.150 9.690 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.648 4.224 10.713 1.00 0.00 H new ATOM 0 HG SER A 30 7.600 4.842 11.829 1.00 0.00 H new ATOM 504 N ASN A 31 4.702 4.015 8.302 1.00 0.00 N ATOM 505 CA ASN A 31 3.710 4.252 7.212 1.00 0.00 C ATOM 506 C ASN A 31 3.826 5.687 6.707 1.00 0.00 C ATOM 507 O ASN A 31 3.816 5.933 5.521 1.00 0.00 O ATOM 508 CB ASN A 31 2.341 4.014 7.855 1.00 0.00 C ATOM 509 CG ASN A 31 2.287 4.703 9.219 1.00 0.00 C ATOM 510 OD1 ASN A 31 2.037 5.889 9.303 1.00 0.00 O ATOM 511 ND2 ASN A 31 2.512 4.006 10.297 1.00 0.00 N ATOM 0 H ASN A 31 4.513 4.509 9.174 1.00 0.00 H new ATOM 0 HA ASN A 31 3.871 3.597 6.356 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.553 4.401 7.209 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.163 2.945 7.969 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.478 4.456 11.212 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.722 3.010 10.226 1.00 0.00 H new ATOM 518 N VAL A 32 3.959 6.638 7.593 1.00 0.00 N ATOM 519 CA VAL A 32 4.103 8.047 7.136 1.00 0.00 C ATOM 520 C VAL A 32 5.096 8.099 5.980 1.00 0.00 C ATOM 521 O VAL A 32 4.774 8.529 4.890 1.00 0.00 O ATOM 522 CB VAL A 32 4.643 8.810 8.347 1.00 0.00 C ATOM 523 CG1 VAL A 32 4.689 10.306 8.029 1.00 0.00 C ATOM 524 CG2 VAL A 32 3.725 8.574 9.549 1.00 0.00 C ATOM 0 H VAL A 32 3.974 6.501 8.604 1.00 0.00 H new ATOM 0 HA VAL A 32 3.164 8.475 6.784 1.00 0.00 H new ATOM 0 HB VAL A 32 5.647 8.456 8.580 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.074 10.850 8.892 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.341 10.476 7.173 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.685 10.659 7.796 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.109 9.117 10.412 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.721 8.928 9.315 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.690 7.509 9.777 1.00 0.00 H new ATOM 534 N GLU A 33 6.290 7.617 6.194 1.00 0.00 N ATOM 535 CA GLU A 33 7.284 7.588 5.092 1.00 0.00 C ATOM 536 C GLU A 33 6.795 6.629 4.011 1.00 0.00 C ATOM 537 O GLU A 33 6.987 6.847 2.832 1.00 0.00 O ATOM 538 CB GLU A 33 8.573 7.068 5.733 1.00 0.00 C ATOM 539 CG GLU A 33 9.774 7.814 5.146 1.00 0.00 C ATOM 540 CD GLU A 33 10.219 8.908 6.117 1.00 0.00 C ATOM 541 OE1 GLU A 33 9.390 9.359 6.892 1.00 0.00 O ATOM 542 OE2 GLU A 33 11.381 9.276 6.071 1.00 0.00 O ATOM 0 H GLU A 33 6.617 7.243 7.085 1.00 0.00 H new ATOM 0 HA GLU A 33 7.436 8.562 4.627 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.537 7.209 6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.674 5.997 5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 33 10.594 7.119 4.964 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.508 8.253 4.184 1.00 0.00 H new ATOM 549 N LEU A 34 6.135 5.575 4.413 1.00 0.00 N ATOM 550 CA LEU A 34 5.597 4.603 3.423 1.00 0.00 C ATOM 551 C LEU A 34 4.435 5.234 2.658 1.00 0.00 C ATOM 552 O LEU A 34 4.004 4.735 1.640 1.00 0.00 O ATOM 553 CB LEU A 34 5.111 3.420 4.254 1.00 0.00 C ATOM 554 CG LEU A 34 5.830 2.151 3.798 1.00 0.00 C ATOM 555 CD1 LEU A 34 5.364 0.964 4.644 1.00 0.00 C ATOM 556 CD2 LEU A 34 5.505 1.886 2.326 1.00 0.00 C ATOM 0 H LEU A 34 5.946 5.347 5.389 1.00 0.00 H new ATOM 0 HA LEU A 34 6.342 4.301 2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.304 3.600 5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.033 3.301 4.142 1.00 0.00 H new ATOM 0 HG LEU A 34 6.906 2.280 3.918 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.878 0.060 4.317 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.593 1.153 5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.288 0.833 4.526 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.017 0.981 1.998 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.429 1.758 2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.838 2.730 1.722 1.00 0.00 H new ATOM 568 N SER A 35 3.915 6.320 3.156 1.00 0.00 N ATOM 569 CA SER A 35 2.771 6.985 2.477 1.00 0.00 C ATOM 570 C SER A 35 3.272 7.939 1.386 1.00 0.00 C ATOM 571 O SER A 35 2.806 7.917 0.266 1.00 0.00 O ATOM 572 CB SER A 35 2.069 7.763 3.581 1.00 0.00 C ATOM 573 OG SER A 35 2.702 9.025 3.743 1.00 0.00 O ATOM 0 H SER A 35 4.236 6.778 4.009 1.00 0.00 H new ATOM 0 HA SER A 35 2.110 6.270 1.987 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.017 7.901 3.332 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.105 7.203 4.515 1.00 0.00 H new ATOM 0 HG SER A 35 3.346 8.976 4.480 1.00 0.00 H new ATOM 579 N LYS A 36 4.208 8.788 1.711 1.00 0.00 N ATOM 580 CA LYS A 36 4.723 9.755 0.697 1.00 0.00 C ATOM 581 C LYS A 36 5.712 9.072 -0.253 1.00 0.00 C ATOM 582 O LYS A 36 5.946 9.533 -1.352 1.00 0.00 O ATOM 583 CB LYS A 36 5.430 10.836 1.509 1.00 0.00 C ATOM 584 CG LYS A 36 4.392 11.722 2.194 1.00 0.00 C ATOM 585 CD LYS A 36 4.817 11.978 3.640 1.00 0.00 C ATOM 586 CE LYS A 36 6.256 12.496 3.664 1.00 0.00 C ATOM 587 NZ LYS A 36 6.136 13.949 3.965 1.00 0.00 N ATOM 0 H LYS A 36 4.639 8.855 2.633 1.00 0.00 H new ATOM 0 HA LYS A 36 3.922 10.159 0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.081 10.378 2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.064 11.438 0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.295 12.667 1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.414 11.240 2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.150 12.705 4.103 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.740 11.059 4.221 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.848 11.983 4.422 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.751 12.330 2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.084 14.376 3.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.573 14.412 3.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.667 14.075 4.885 1.00 0.00 H new ATOM 601 N ARG A 37 6.300 7.983 0.160 1.00 0.00 N ATOM 602 CA ARG A 37 7.277 7.286 -0.728 1.00 0.00 C ATOM 603 C ARG A 37 6.554 6.646 -1.902 1.00 0.00 C ATOM 604 O ARG A 37 7.147 6.317 -2.910 1.00 0.00 O ATOM 605 CB ARG A 37 7.921 6.218 0.153 1.00 0.00 C ATOM 606 CG ARG A 37 9.074 6.836 0.940 1.00 0.00 C ATOM 607 CD ARG A 37 10.008 5.729 1.430 1.00 0.00 C ATOM 608 NE ARG A 37 11.165 6.442 2.037 1.00 0.00 N ATOM 609 CZ ARG A 37 11.810 7.344 1.348 1.00 0.00 C ATOM 610 NH1 ARG A 37 12.622 6.978 0.395 1.00 0.00 N ATOM 611 NH2 ARG A 37 11.643 8.611 1.613 1.00 0.00 N ATOM 0 H ARG A 37 6.148 7.546 1.069 1.00 0.00 H new ATOM 0 HA ARG A 37 8.017 7.969 -1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.182 5.801 0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.286 5.395 -0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.623 7.538 0.311 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.688 7.402 1.788 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.512 5.088 2.159 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.326 5.088 0.608 1.00 0.00 H new ATOM 0 HE ARG A 37 11.454 6.226 2.991 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.753 5.988 0.189 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.126 7.682 -0.144 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.008 8.897 2.359 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.147 9.315 1.074 1.00 0.00 H new ATOM 625 N VAL A 38 5.276 6.490 -1.789 1.00 0.00 N ATOM 626 CA VAL A 38 4.495 5.893 -2.911 1.00 0.00 C ATOM 627 C VAL A 38 3.569 6.947 -3.510 1.00 0.00 C ATOM 628 O VAL A 38 2.988 6.758 -4.560 1.00 0.00 O ATOM 629 CB VAL A 38 3.692 4.741 -2.296 1.00 0.00 C ATOM 630 CG1 VAL A 38 4.521 3.458 -2.358 1.00 0.00 C ATOM 631 CG2 VAL A 38 3.356 5.058 -0.838 1.00 0.00 C ATOM 0 H VAL A 38 4.728 6.748 -0.968 1.00 0.00 H new ATOM 0 HA VAL A 38 5.137 5.534 -3.715 1.00 0.00 H new ATOM 0 HB VAL A 38 2.766 4.610 -2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.953 2.636 -1.921 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.755 3.226 -3.397 1.00 0.00 H new ATOM 0 HG13 VAL A 38 5.447 3.596 -1.800 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.785 4.234 -0.409 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.278 5.194 -0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.764 5.972 -0.791 1.00 0.00 H new ATOM 641 N GLY A 39 3.460 8.072 -2.865 1.00 0.00 N ATOM 642 CA GLY A 39 2.610 9.165 -3.407 1.00 0.00 C ATOM 643 C GLY A 39 1.187 9.064 -2.843 1.00 0.00 C ATOM 644 O GLY A 39 0.218 9.258 -3.549 1.00 0.00 O ATOM 0 H GLY A 39 3.925 8.283 -1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.042 10.132 -3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.582 9.107 -4.495 1.00 0.00 H new ATOM 648 N LEU A 40 1.049 8.782 -1.575 1.00 0.00 N ATOM 649 CA LEU A 40 -0.321 8.697 -0.979 1.00 0.00 C ATOM 650 C LEU A 40 -0.285 9.036 0.503 1.00 0.00 C ATOM 651 O LEU A 40 0.742 8.954 1.147 1.00 0.00 O ATOM 652 CB LEU A 40 -0.762 7.243 -1.159 1.00 0.00 C ATOM 653 CG LEU A 40 0.396 6.312 -0.825 1.00 0.00 C ATOM 654 CD1 LEU A 40 -0.043 5.311 0.252 1.00 0.00 C ATOM 655 CD2 LEU A 40 0.814 5.555 -2.085 1.00 0.00 C ATOM 0 H LEU A 40 1.818 8.608 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.003 9.399 -1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.613 7.028 -0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.091 7.077 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 40 1.238 6.896 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.787 4.645 0.490 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.344 5.851 1.150 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.884 4.724 -0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.643 4.887 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.029 4.971 -2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.126 6.266 -2.850 1.00 0.00 H new ATOM 667 N SER A 41 -1.411 9.369 1.064 1.00 0.00 N ATOM 668 CA SER A 41 -1.454 9.654 2.518 1.00 0.00 C ATOM 669 C SER A 41 -1.158 8.381 3.272 1.00 0.00 C ATOM 670 O SER A 41 -1.316 7.297 2.744 1.00 0.00 O ATOM 671 CB SER A 41 -2.876 10.121 2.801 1.00 0.00 C ATOM 672 OG SER A 41 -2.990 11.505 2.496 1.00 0.00 O ATOM 0 H SER A 41 -2.303 9.456 0.576 1.00 0.00 H new ATOM 0 HA SER A 41 -0.725 10.405 2.822 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.584 9.547 2.204 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.126 9.947 3.848 1.00 0.00 H new ATOM 0 HG SER A 41 -3.905 11.805 2.676 1.00 0.00 H new ATOM 678 N PRO A 42 -0.712 8.540 4.469 1.00 0.00 N ATOM 679 CA PRO A 42 -0.362 7.375 5.276 1.00 0.00 C ATOM 680 C PRO A 42 -1.621 6.656 5.748 1.00 0.00 C ATOM 681 O PRO A 42 -1.716 5.448 5.672 1.00 0.00 O ATOM 682 CB PRO A 42 0.415 7.963 6.443 1.00 0.00 C ATOM 683 CG PRO A 42 -0.062 9.379 6.555 1.00 0.00 C ATOM 684 CD PRO A 42 -0.498 9.805 5.174 1.00 0.00 C ATOM 0 HA PRO A 42 0.217 6.631 4.729 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.225 7.409 7.362 1.00 0.00 H new ATOM 0 HB3 PRO A 42 1.489 7.922 6.262 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.889 9.453 7.261 1.00 0.00 H new ATOM 0 HG3 PRO A 42 0.733 10.026 6.926 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.409 10.403 5.209 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.263 10.412 4.684 1.00 0.00 H new ATOM 692 N THR A 43 -2.600 7.384 6.215 1.00 0.00 N ATOM 693 CA THR A 43 -3.858 6.724 6.667 1.00 0.00 C ATOM 694 C THR A 43 -4.207 5.576 5.712 1.00 0.00 C ATOM 695 O THR A 43 -4.333 4.441 6.127 1.00 0.00 O ATOM 696 CB THR A 43 -4.925 7.827 6.622 1.00 0.00 C ATOM 697 OG1 THR A 43 -5.019 8.443 7.899 1.00 0.00 O ATOM 698 CG2 THR A 43 -6.284 7.223 6.249 1.00 0.00 C ATOM 0 H THR A 43 -2.583 8.400 6.303 1.00 0.00 H new ATOM 0 HA THR A 43 -3.776 6.293 7.665 1.00 0.00 H new ATOM 0 HB THR A 43 -4.644 8.568 5.874 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.698 9.149 7.873 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.036 8.011 6.219 1.00 0.00 H new ATOM 0 HG22 THR A 43 -6.215 6.749 5.270 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.568 6.479 6.993 1.00 0.00 H new ATOM 706 N PRO A 44 -4.321 5.911 4.453 1.00 0.00 N ATOM 707 CA PRO A 44 -4.621 4.893 3.429 1.00 0.00 C ATOM 708 C PRO A 44 -3.378 4.054 3.151 1.00 0.00 C ATOM 709 O PRO A 44 -3.449 2.845 3.069 1.00 0.00 O ATOM 710 CB PRO A 44 -5.000 5.710 2.203 1.00 0.00 C ATOM 711 CG PRO A 44 -4.320 7.034 2.393 1.00 0.00 C ATOM 712 CD PRO A 44 -4.190 7.254 3.883 1.00 0.00 C ATOM 0 HA PRO A 44 -5.407 4.201 3.729 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.667 5.223 1.286 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.081 5.829 2.127 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.340 7.036 1.916 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.900 7.835 1.934 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.230 7.704 4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -4.965 7.923 4.257 1.00 0.00 H new ATOM 720 N CYS A 45 -2.229 4.681 3.024 1.00 0.00 N ATOM 721 CA CYS A 45 -0.985 3.895 2.781 1.00 0.00 C ATOM 722 C CYS A 45 -1.058 2.610 3.582 1.00 0.00 C ATOM 723 O CYS A 45 -0.961 1.524 3.049 1.00 0.00 O ATOM 724 CB CYS A 45 0.156 4.774 3.285 1.00 0.00 C ATOM 725 SG CYS A 45 1.735 3.953 2.957 1.00 0.00 S ATOM 0 H CYS A 45 -2.104 5.692 3.078 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.847 3.633 1.732 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.128 5.745 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.044 4.958 4.354 1.00 0.00 H new ATOM 0 HG CYS A 45 2.268 4.451 1.881 1.00 0.00 H new ATOM 731 N LEU A 46 -1.305 2.727 4.854 1.00 0.00 N ATOM 732 CA LEU A 46 -1.472 1.516 5.679 1.00 0.00 C ATOM 733 C LEU A 46 -2.555 0.659 5.054 1.00 0.00 C ATOM 734 O LEU A 46 -2.345 -0.486 4.724 1.00 0.00 O ATOM 735 CB LEU A 46 -1.913 2.032 7.045 1.00 0.00 C ATOM 736 CG LEU A 46 -0.778 2.851 7.654 1.00 0.00 C ATOM 737 CD1 LEU A 46 -1.234 4.296 7.852 1.00 0.00 C ATOM 738 CD2 LEU A 46 -0.384 2.249 9.004 1.00 0.00 C ATOM 0 H LEU A 46 -1.397 3.612 5.353 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.568 0.913 5.756 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -2.809 2.645 6.945 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.169 1.198 7.698 1.00 0.00 H new ATOM 0 HG LEU A 46 0.081 2.834 6.983 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.421 4.878 8.287 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.512 4.725 6.889 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.094 4.318 8.521 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.427 2.833 9.440 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.244 2.264 9.674 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.054 1.220 8.861 1.00 0.00 H new ATOM 750 N GLU A 47 -3.709 1.228 4.837 1.00 0.00 N ATOM 751 CA GLU A 47 -4.798 0.462 4.180 1.00 0.00 C ATOM 752 C GLU A 47 -4.224 -0.319 2.997 1.00 0.00 C ATOM 753 O GLU A 47 -4.512 -1.486 2.807 1.00 0.00 O ATOM 754 CB GLU A 47 -5.791 1.514 3.695 1.00 0.00 C ATOM 755 CG GLU A 47 -7.140 1.297 4.385 1.00 0.00 C ATOM 756 CD GLU A 47 -7.921 0.207 3.648 1.00 0.00 C ATOM 757 OE1 GLU A 47 -8.578 0.532 2.673 1.00 0.00 O ATOM 758 OE2 GLU A 47 -7.849 -0.935 4.073 1.00 0.00 O ATOM 0 H GLU A 47 -3.942 2.189 5.087 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.271 -0.256 4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.415 2.513 3.914 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.909 1.448 2.613 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.986 1.009 5.425 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.710 2.226 4.392 1.00 0.00 H new ATOM 765 N ARG A 48 -3.380 0.311 2.220 1.00 0.00 N ATOM 766 CA ARG A 48 -2.750 -0.396 1.073 1.00 0.00 C ATOM 767 C ARG A 48 -1.822 -1.491 1.606 1.00 0.00 C ATOM 768 O ARG A 48 -1.886 -2.638 1.198 1.00 0.00 O ATOM 769 CB ARG A 48 -1.949 0.681 0.325 1.00 0.00 C ATOM 770 CG ARG A 48 -2.838 1.908 0.085 1.00 0.00 C ATOM 771 CD ARG A 48 -3.515 1.792 -1.281 1.00 0.00 C ATOM 772 NE ARG A 48 -4.941 2.145 -1.030 1.00 0.00 N ATOM 773 CZ ARG A 48 -5.827 1.984 -1.974 1.00 0.00 C ATOM 774 NH1 ARG A 48 -5.910 0.844 -2.604 1.00 0.00 N ATOM 775 NH2 ARG A 48 -6.633 2.962 -2.285 1.00 0.00 N ATOM 0 H ARG A 48 -3.102 1.286 2.334 1.00 0.00 H new ATOM 0 HA ARG A 48 -3.479 -0.873 0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.070 0.964 0.905 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.590 0.287 -0.626 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -3.591 1.983 0.870 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.239 2.818 0.129 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -3.062 2.468 -2.006 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -3.422 0.784 -1.684 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.224 2.512 -0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.282 0.079 -2.358 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.603 0.718 -3.342 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -6.570 3.852 -1.790 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -7.326 2.837 -3.023 1.00 0.00 H new ATOM 789 N VAL A 49 -0.983 -1.149 2.546 1.00 0.00 N ATOM 790 CA VAL A 49 -0.074 -2.163 3.140 1.00 0.00 C ATOM 791 C VAL A 49 -0.903 -3.262 3.812 1.00 0.00 C ATOM 792 O VAL A 49 -0.631 -4.437 3.668 1.00 0.00 O ATOM 793 CB VAL A 49 0.756 -1.385 4.174 1.00 0.00 C ATOM 794 CG1 VAL A 49 0.772 -2.134 5.513 1.00 0.00 C ATOM 795 CG2 VAL A 49 2.185 -1.239 3.659 1.00 0.00 C ATOM 0 H VAL A 49 -0.890 -0.208 2.927 1.00 0.00 H new ATOM 0 HA VAL A 49 0.562 -2.652 2.402 1.00 0.00 H new ATOM 0 HB VAL A 49 0.311 -0.402 4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.363 -1.573 6.237 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.248 -2.241 5.882 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.212 -3.121 5.372 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.780 -0.688 4.387 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.620 -2.227 3.508 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.177 -0.698 2.713 1.00 0.00 H new ATOM 805 N ARG A 50 -1.923 -2.884 4.532 1.00 0.00 N ATOM 806 CA ARG A 50 -2.779 -3.900 5.196 1.00 0.00 C ATOM 807 C ARG A 50 -3.101 -5.011 4.210 1.00 0.00 C ATOM 808 O ARG A 50 -2.875 -6.173 4.473 1.00 0.00 O ATOM 809 CB ARG A 50 -4.046 -3.147 5.601 1.00 0.00 C ATOM 810 CG ARG A 50 -3.680 -2.016 6.566 1.00 0.00 C ATOM 811 CD ARG A 50 -3.686 -2.545 7.998 1.00 0.00 C ATOM 812 NE ARG A 50 -4.958 -2.040 8.586 1.00 0.00 N ATOM 813 CZ ARG A 50 -5.445 -2.594 9.664 1.00 0.00 C ATOM 814 NH1 ARG A 50 -6.066 -3.739 9.585 1.00 0.00 N ATOM 815 NH2 ARG A 50 -5.311 -2.002 10.819 1.00 0.00 N ATOM 0 H ARG A 50 -2.199 -1.914 4.688 1.00 0.00 H new ATOM 0 HA ARG A 50 -2.297 -4.362 6.058 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.539 -2.741 4.718 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.752 -3.829 6.074 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.696 -1.617 6.319 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -4.391 -1.195 6.467 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.646 -3.634 8.017 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.822 -2.185 8.556 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.449 -1.261 8.147 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.171 -4.201 8.682 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.446 -4.172 10.427 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.826 -1.107 10.880 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -5.691 -2.434 11.661 1.00 0.00 H new ATOM 829 N ARG A 51 -3.592 -4.661 3.061 1.00 0.00 N ATOM 830 CA ARG A 51 -3.887 -5.699 2.038 1.00 0.00 C ATOM 831 C ARG A 51 -2.636 -6.548 1.813 1.00 0.00 C ATOM 832 O ARG A 51 -2.703 -7.756 1.698 1.00 0.00 O ATOM 833 CB ARG A 51 -4.254 -4.919 0.769 1.00 0.00 C ATOM 834 CG ARG A 51 -3.872 -5.735 -0.474 1.00 0.00 C ATOM 835 CD ARG A 51 -4.454 -7.148 -0.365 1.00 0.00 C ATOM 836 NE ARG A 51 -5.818 -7.050 -0.958 1.00 0.00 N ATOM 837 CZ ARG A 51 -6.862 -7.408 -0.258 1.00 0.00 C ATOM 838 NH1 ARG A 51 -6.964 -8.633 0.182 1.00 0.00 N ATOM 839 NH2 ARG A 51 -7.807 -6.544 -0.007 1.00 0.00 N ATOM 0 H ARG A 51 -3.803 -3.702 2.783 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.691 -6.372 2.334 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -5.323 -4.704 0.760 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -3.736 -3.960 0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -4.248 -5.245 -1.372 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.787 -5.785 -0.569 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.840 -7.870 -0.904 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.498 -7.478 0.673 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.937 -6.704 -1.910 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -6.229 -9.311 -0.021 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -7.779 -8.912 0.728 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.731 -5.589 -0.357 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.622 -6.824 0.539 1.00 0.00 H new ATOM 853 N LEU A 52 -1.490 -5.922 1.778 1.00 0.00 N ATOM 854 CA LEU A 52 -0.227 -6.689 1.592 1.00 0.00 C ATOM 855 C LEU A 52 0.115 -7.443 2.880 1.00 0.00 C ATOM 856 O LEU A 52 0.700 -8.507 2.853 1.00 0.00 O ATOM 857 CB LEU A 52 0.837 -5.634 1.297 1.00 0.00 C ATOM 858 CG LEU A 52 0.769 -5.238 -0.178 1.00 0.00 C ATOM 859 CD1 LEU A 52 1.905 -4.263 -0.496 1.00 0.00 C ATOM 860 CD2 LEU A 52 0.913 -6.489 -1.048 1.00 0.00 C ATOM 0 H LEU A 52 -1.375 -4.913 1.870 1.00 0.00 H new ATOM 0 HA LEU A 52 -0.301 -7.427 0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.680 -4.758 1.927 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.827 -6.024 1.534 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.189 -4.760 -0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.858 -3.980 -1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.805 -3.373 0.125 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.863 -4.741 -0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.865 -6.208 -2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.871 -6.966 -0.843 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.106 -7.185 -0.821 1.00 0.00 H new ATOM 872 N GLU A 53 -0.249 -6.894 4.006 1.00 0.00 N ATOM 873 CA GLU A 53 0.050 -7.567 5.301 1.00 0.00 C ATOM 874 C GLU A 53 -1.005 -8.642 5.595 1.00 0.00 C ATOM 875 O GLU A 53 -0.728 -9.638 6.233 1.00 0.00 O ATOM 876 CB GLU A 53 -0.012 -6.447 6.344 1.00 0.00 C ATOM 877 CG GLU A 53 -0.310 -7.038 7.724 1.00 0.00 C ATOM 878 CD GLU A 53 0.594 -6.380 8.767 1.00 0.00 C ATOM 879 OE1 GLU A 53 1.767 -6.204 8.480 1.00 0.00 O ATOM 880 OE2 GLU A 53 0.098 -6.061 9.835 1.00 0.00 O ATOM 0 H GLU A 53 -0.743 -6.005 4.085 1.00 0.00 H new ATOM 0 HA GLU A 53 1.017 -8.070 5.298 1.00 0.00 H new ATOM 0 HB2 GLU A 53 0.934 -5.906 6.367 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.784 -5.727 6.072 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.357 -6.878 7.982 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.146 -8.116 7.713 1.00 0.00 H new ATOM 887 N ARG A 54 -2.209 -8.445 5.133 1.00 0.00 N ATOM 888 CA ARG A 54 -3.280 -9.451 5.385 1.00 0.00 C ATOM 889 C ARG A 54 -3.061 -10.686 4.508 1.00 0.00 C ATOM 890 O ARG A 54 -3.592 -11.748 4.771 1.00 0.00 O ATOM 891 CB ARG A 54 -4.582 -8.745 4.998 1.00 0.00 C ATOM 892 CG ARG A 54 -4.764 -7.497 5.865 1.00 0.00 C ATOM 893 CD ARG A 54 -5.676 -7.828 7.049 1.00 0.00 C ATOM 894 NE ARG A 54 -7.010 -7.283 6.671 1.00 0.00 N ATOM 895 CZ ARG A 54 -8.083 -8.008 6.837 1.00 0.00 C ATOM 896 NH1 ARG A 54 -8.251 -8.685 7.940 1.00 0.00 N ATOM 897 NH2 ARG A 54 -8.990 -8.054 5.898 1.00 0.00 N ATOM 0 H ARG A 54 -2.498 -7.630 4.591 1.00 0.00 H new ATOM 0 HA ARG A 54 -3.291 -9.793 6.420 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.558 -8.468 3.944 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.427 -9.420 5.131 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.797 -7.146 6.224 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.196 -6.690 5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.723 -8.903 7.222 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -5.310 -7.373 7.969 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.085 -6.343 6.282 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.543 -8.648 8.674 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.090 -9.251 8.068 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -8.859 -7.524 5.036 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -9.829 -8.620 6.026 1.00 0.00 H new ATOM 911 N GLN A 55 -2.283 -10.557 3.469 1.00 0.00 N ATOM 912 CA GLN A 55 -2.029 -11.724 2.578 1.00 0.00 C ATOM 913 C GLN A 55 -0.702 -12.393 2.946 1.00 0.00 C ATOM 914 O GLN A 55 -0.159 -13.175 2.191 1.00 0.00 O ATOM 915 CB GLN A 55 -1.958 -11.136 1.169 1.00 0.00 C ATOM 916 CG GLN A 55 -0.731 -10.233 1.056 1.00 0.00 C ATOM 917 CD GLN A 55 0.048 -10.589 -0.210 1.00 0.00 C ATOM 918 OE1 GLN A 55 0.202 -9.769 -1.093 1.00 0.00 O ATOM 919 NE2 GLN A 55 0.548 -11.787 -0.338 1.00 0.00 N ATOM 0 H GLN A 55 -1.812 -9.694 3.198 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.803 -12.486 2.665 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -1.903 -11.937 0.431 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -2.863 -10.567 0.955 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.037 -9.187 1.026 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.095 -10.354 1.933 1.00 0.00 H new ATOM 0 HE21 GLN A 55 0.419 -12.475 0.403 1.00 0.00 H new ATOM 0 HE22 GLN A 55 1.068 -12.035 -1.179 1.00 0.00 H new ATOM 928 N GLY A 56 -0.175 -12.089 4.101 1.00 0.00 N ATOM 929 CA GLY A 56 1.118 -12.705 4.514 1.00 0.00 C ATOM 930 C GLY A 56 2.247 -12.147 3.647 1.00 0.00 C ATOM 931 O GLY A 56 2.941 -12.878 2.968 1.00 0.00 O ATOM 0 H GLY A 56 -0.583 -11.442 4.775 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.314 -12.495 5.565 1.00 0.00 H new ATOM 0 HA3 GLY A 56 1.067 -13.789 4.410 1.00 0.00 H new ATOM 935 N PHE A 57 2.434 -10.855 3.661 1.00 0.00 N ATOM 936 CA PHE A 57 3.518 -10.249 2.836 1.00 0.00 C ATOM 937 C PHE A 57 4.123 -9.041 3.558 1.00 0.00 C ATOM 938 O PHE A 57 4.872 -8.274 2.987 1.00 0.00 O ATOM 939 CB PHE A 57 2.832 -9.813 1.542 1.00 0.00 C ATOM 940 CG PHE A 57 3.629 -10.308 0.360 1.00 0.00 C ATOM 941 CD1 PHE A 57 4.024 -11.649 0.297 1.00 0.00 C ATOM 942 CD2 PHE A 57 3.977 -9.425 -0.669 1.00 0.00 C ATOM 943 CE1 PHE A 57 4.769 -12.109 -0.797 1.00 0.00 C ATOM 944 CE2 PHE A 57 4.721 -9.884 -1.762 1.00 0.00 C ATOM 945 CZ PHE A 57 5.117 -11.225 -1.826 1.00 0.00 C ATOM 0 H PHE A 57 1.883 -10.193 4.208 1.00 0.00 H new ATOM 0 HA PHE A 57 4.334 -10.947 2.650 1.00 0.00 H new ATOM 0 HB2 PHE A 57 1.818 -10.211 1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 57 2.749 -8.727 1.510 1.00 0.00 H new ATOM 0 HD1 PHE A 57 3.755 -12.329 1.091 1.00 0.00 H new ATOM 0 HD2 PHE A 57 3.672 -8.390 -0.619 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.074 -13.144 -0.847 1.00 0.00 H new ATOM 0 HE2 PHE A 57 4.990 -9.203 -2.556 1.00 0.00 H new ATOM 0 HZ PHE A 57 5.691 -11.578 -2.670 1.00 0.00 H new ATOM 955 N ILE A 58 3.807 -8.872 4.813 1.00 0.00 N ATOM 956 CA ILE A 58 4.366 -7.718 5.575 1.00 0.00 C ATOM 957 C ILE A 58 4.726 -8.150 6.998 1.00 0.00 C ATOM 958 O ILE A 58 4.565 -7.406 7.942 1.00 0.00 O ATOM 959 CB ILE A 58 3.251 -6.671 5.594 1.00 0.00 C ATOM 960 CG1 ILE A 58 2.578 -6.605 4.219 1.00 0.00 C ATOM 961 CG2 ILE A 58 3.848 -5.307 5.928 1.00 0.00 C ATOM 962 CD1 ILE A 58 3.553 -6.011 3.200 1.00 0.00 C ATOM 0 H ILE A 58 3.186 -9.483 5.344 1.00 0.00 H new ATOM 0 HA ILE A 58 5.278 -7.328 5.122 1.00 0.00 H new ATOM 0 HB ILE A 58 2.511 -6.946 6.345 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.270 -7.602 3.905 1.00 0.00 H new ATOM 0 HG13 ILE A 58 1.676 -5.995 4.273 1.00 0.00 H new ATOM 0 HG21 ILE A 58 3.057 -4.557 5.943 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.326 -5.349 6.907 1.00 0.00 H new ATOM 0 HG23 ILE A 58 4.588 -5.039 5.174 1.00 0.00 H new ATOM 0 HD11 ILE A 58 3.074 -5.964 2.222 1.00 0.00 H new ATOM 0 HD12 ILE A 58 3.839 -5.007 3.512 1.00 0.00 H new ATOM 0 HD13 ILE A 58 4.442 -6.638 3.139 1.00 0.00 H new